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At least 451 records · Page 25

All sources NASA NTRS DOE OSTI

DOE OSTI2023

The Kelvin–Helmholtz Instability at the Boundary of Relativistic Magnetized Jets

We study the linear stability of a planar interface separating two fluids in relative motion, focusing on conditions appropriate for the boundaries of relativistic jets. The jet is magnetically dominated, whereas the ambient wind is gas-pressure-dominated. We derive the most general form of the dispersion relation and provide an analytical approximation of its solution for an ambient sound speed much smaller than the jet Alfvén speed v A , as appropriate for realistic systems. The stability properties are chiefly determined by the angle ψ between the wavevector and the jet magnetic field. For ψ = π/2, magnetic tension plays no role, and our solution resembles the one of a gas-pressure-dominated jet. Here, only sub-Alfvénic jets are unstable ($0\lt {M}_{e}\equiv (v/{v}_{{\rm{A}}})\cos \theta \lt 1$ , where v is the shear velocity and θ the angle between the velocity and the wavevector). For ψ = 0, the free energy in the velocity shear needs to overcome the magnetic tension, and only super-Alfvénic jets are unstable ($1\lt {M}_{e}\lt \sqrt{{(1+{{\rm{\Gamma }}}_{w}^{2})/[1+({v}_{{\rm{A}}}/c)}^{2}{{\rm{\Gamma }}}_{w}^{2}]}$, with Γ w the wind adiabatic index). Our results have important implications for the propagation and emission of relativistic magnetized jets.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Liquid Piston with Spray Cooling Near-Isothermal Compressor

The goal of this project was to prototype and characterize the performance of a liquid-piston spray-cooled gas compressor. The working principle of the compressor enables optimized high-efficiency operation over a very wide range of operating conditions, unlike conventional compressors that are optimized for a narrow range of operating conditions. The compressor technology is suitable for many applications, such as gas pipeline transport, gas storage, and commercial and residential heat pumps. Both physical testing and computational fluid dynamics (CFD) modeling of the processes using the Oak Ridge National Laboratory high-performance computing center were completed. The experimental and CFD studies focused on a near-isothermal liquid-piston compressor (LPC) that uses propylene glycol to compress CO 2 . The first prototype demonstrated isothermal operation during several sequentially executed cycles of CO 2 compression and raised the temperature of the compressed CO 2 by only 2 K, compared with approximately 6 K when the gas was compressed non-isothermally. Isothermal operation was demonstrated at CO 2 flow rates of up to 2 L/min. The second prototype was designed with two compression chambers to allow continuous flow of high-pressure CO 2 . However, the design of the valve train to direct flow between the compression chambers was not sufficient to allow demonstration of CO 2 compression. Numerical simulations of the LPC in which the compression chamber was filled with propylene glycol injected from the bottom inlet were performed using large eddy simulation (LES) with the wall-adapting local eddy-viscosity subgrid-scale model coupled with the multiphase volume of fluid (VOF) model to simulate the transient interface between gas and liquid and to capture the heat and mass transfers within the compression chamber. In this effort, the effects of boundary conditions applied to the LES-VOF calculations (i.e., no wall, an adiabatic wall, and a wall with a heat flux subscribed) on the overall pressure and temperature of the CO 2 gas as well as the transient evolution of flow and heat transfer within the compression chamber were investigated and are discussed in this report. The LES calculation with no wall showed no dynamical flow patterns, and the volume-averaged temperature of CO 2 increased from 305 to 392.7 K, whereas LES calculations with a constant wall temperature or a wall heat flux had similar increases of CO 2 temperatures. The results of the LES simulation using a wall heat flux showed different stages in the compression process and revealed dynamical formation and interaction of CO 2 gas layers and circulation flow patterns within the chamber that contributed to the overall heat transfer between the solid wall, gas, and liquid surface in the compressor. Though an industrial partnership for commercializing the compressor was not secured, the technology was attractive for an industrial partner to use in two research proposals in response to US Department of Energy funding opportunity announcements.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1998

Boundary Layer Transition in the Leading Edge Region of a Swept Cylinder in High Speed Flow

Experiments were conducted on a 76 degree swept cylinder to establish the behavior of the attachment line transition process in a low-disturbance level, Mach number 1.6 flow. For a near adiabatic wall condition, the attachment-line boundary layer remained laminar up to the highest attainable Reynolds number. The attachment-line boundary layer transition under the influence of trip wires depended on wind tunnel disturbance level, and a transition onset condition for this flow is established. Internal heating raised the surface temperature of the attachment line to induce boundary layer instabilities. This was demonstrated experimentally for the first time and the frequencies of the most amplified disturbances were determined over a range of temperature settings. Results were in excellent agreement to those predicted by a linear stability code, and provide the first experimental verification of theory. Transition onset along the heated attachment line at an R-bar of 800 under quiet tunnel conditions was found to correlate with an N factor of 13.2. Increased tunnel disturbance levels caused the transition onset to occur at lower cylinder surface temperatures and was found to correlate with an approximate N factor of 1 1.9, so demonstrating that the attachment-line boundary layer is receptive to increases in the tunnel disturbance level.

Coleman, Colin P.↗

NASA NTRS1991

Particle motion in the tail current sheet

Theory of particle motion in current sheets is reviewed. For small, approximately constant normal magnetic field, Bz, particles oscillate about the current sheet and 'live' within the sheet for one-half gyroperiod based on Bz. This lifetime replaces the mean collision time in the Lorentzian conductivity and thus gives rise to the concept of an inertial (or gyro-) conductivity. A substorm model by Coroniti utilizes this conductivity to allow reconnection to proceed without anomalous processes, due to wave-particle interactions. Chaotic particle orbits may at times be important to the dynamics, depending on parameters such as particle energy, current sheet thickness, and field line curvature. A current sheet model with neutral line predicts a ridge structure and asymmetries in the distribution function. Ion distributions near the plasma sheet boundary layer, during the CDAW 6 interval, are consistent with the model predictions. In recent studies by Mitchell et al. and Williams et al., the major current carriers during the growth phase of a substorm were found to be adiabatic electrons not more than 1 keV, but just before a current disruption event, the tail current was mainly carried by energetic ions undergoing current sheet oscillation.

Speiser, T. W.↗

NASA NTRS1994

The Uranian aurora and its relationship to the magnetosphere

About 32 h of Voyager Ultraviolet Spectrometer (UVS) observations of Uranus H2 band airglow emission (875 less than or equal to lambda less than or equal to 1115 A) have been analyzed using the singular value decomposition (SVD) approach to inversion, producing an intensity map showing aurora at both magnetic poles. An H Lyman alpha aurora may also be present but is difficult to separate from scattered solar and local interstellar medium components. SVD analysis of variance shows that the intensity estimate is significantly larger than the error estimate over both Uranographic poles and part of the equatorial region, fortuitously including both magnetic polar regions. The Goddard Space Flight Center Q(sub 3) magnetic field model correctly predicts that the aurora should be larger in area and emit more power at the weaker N magnetic pole than at the stronger S magnetic pole. However, the auroral emissions are quite localized in magnetic longitude and so do not form complete auroral ovals. The brightest auroral emission at each magnetic pole is confined to a range of approximately 90 deg of magnetic longitude centered on the magnetotail direction, at moderate magnetic L parameter (5 less than or equal to L less than or equal to 10), but some emission at each pole is distributed over a range of more than 180 deg of longitude. The magnetic longitudes of the aurora are completely inconsistent with the 'windshield wiper' effect for either ions or electrons, indicating that some other effect, such as rapid depletion of the population of precipitating particles of highly localized strong pitch-angle diffusion, may be acting to localize emission. The low apparent L of the precipitating particles indicates that their energies may be less than or equal to 10 keV. Hence magnetospheric convection is likely to be important, and thus particles exciting the aurora may not remain on constant L shells. The precipitating particles may be a relatively low-energy population at high L that is heated to aurora-exciting energy by adiabatic compression during convection to low L. We estimate that the total auroral power output at H Lyman alpha and shorter wavelengths is about 3 x 10(exp 9) to 7 x 10(exp 9) W, requiring about 10 times that much power for excitation.

Herbert, Floyd↗

DOE OSTI2023

Ultrafast lattice disordering can be accelerated by electronic collisional forces

In the prevalent picture of ultrafast structural phase transitions, the atomic motion occurs in a slowly varying potential energy surface determined adiabatically by the fast electrons. However, this ignores non-conservative forces caused by electron-lattice collisions, which can significantly influence atomic motion. Most ultrafast techniques only probe the average structure and are less sensitive to random displacements, and therefore do not detect the role played by non-conservative forces in phase transitions. Here we show that the lattice dynamics of the prototypical insulator-to-metal transition of VO 2 cannot be described by a potential energy alone. We use the sample temperature to control the preexisting lattice disorder before ultrafast photoexcitation across the phase transition and our ultrafast diffuse scattering experiments show that the fluctuations characteristic of the rutile metal develop equally fast (120 fs) at initial temperatures of 100 K and 300 K. This indicates that additional non-conservative forces are responsible for the increased lattice disorder. In conclusion, these results highlight the need for more sophisticated descriptions of ultrafast phenomena beyond the Born-Oppenheimer approximation as well as ultrafast probes of spatial fluctuations beyond the average unit cell measured by diffraction.

36 MATERIALS SCIENCE↗

NASA NTRS2012

Integrated Optics Achromatic Nuller for Stellar Interferometry

This innovation will replace a beam combiner, a phase shifter, and a mode conditioner, thus simplifying the system design and alignment, and saving weight and space in future missions. This nuller is a dielectric-waveguide-based, four-port asymmetric coupler. Its nulling performance is based on the mode-sorting property of adiabatic asymmetric couplers that are intrinsically achromatic. This nuller has been designed, and its performance modeled, in the 6.5-micrometer to 9.25-micrometer spectral interval (36% bandwidth). The calculated suppression of starlight for this 15-cm-long device is 10(exp -5) or better through the whole bandwidth. This is enough to satisfy requirements of a flagship exoplanet-characterization mission. Nulling interferometry is an approach to starlight suppression that will allow the detection and spectral characterization of Earth-like exoplanets. Nulling interferometers separate the light originating from a dim planet from the bright starlight by placing the star at the bottom of a deep, destructive interference fringe, where the starlight is effectively cancelled, or nulled, thus allowing the faint off-axis light to be much more easily seen. This process is referred to as nulling of the starlight. Achromatic nulling technology is a critical component that provides the starlight suppression in interferometer-based observatories. Previously considered space-based interferometers are aimed at approximately 6-to-20-micrometer spectral range. While containing the spectral features of many gases that are considered to be signatures of life, it also offers better planet-to-star brightness ratio than shorter wavelengths. In the Integrated Optics Achromatic Nuller (IOAN) device, the two beams from the interferometer's collecting telescopes pass through the same focusing optic and are incident on the input of the nuller.

Ksendzov, Alexander↗

DOE OSTI2023

Development of a new quantum trajectory molecular dynamics framework

An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalized Ewald summation is constructed for the wave packet models accounting for long-range Coulomb interactions and fermionic effects are approximated by purpose-built Pauli potentials, self-consistent with the wave packets used. We demonstrate its numerical implementation with good parallel support and close to linear scaling in particle number, used for comparisons with the more common wave packet employing isotropic states. Ground state and thermal properties are compared between the models with differences occurring primarily in the electronic subsystem. Especially, the electrical conductivity of dense hydrogen is investigated where a 15% increase in DC conductivity can be seen in our wave packet model compared with other models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Spectral properties and enhanced superconductivity in renormalized Migdal-Eliashberg theory

Migdal-Eliashberg theory describes the properties of the normal and superconducting states of electron-phonon-mediated superconductors based on a perturbative treatment of the electron-phonon interactions. It is necessary to include both electron and phonon self-energies self-consistently in Migdal-Eliashberg theory in order to match numerically exact results from determinantal quantum Monte Carlo in the adiabatic limit. Here in this work we provide a method to obtain the real-axis solutions of the Migdal-Eliashberg equations with electron and phonon self-energies calculated self-consistently. Our method avoids the typical challenge of computing cumbersome singular integrals on the real axis and is numerically stable and exhibits fast convergence. Analyzing the resulting real-frequency spectra and self-energies of the two-dimensional Holstein model, we find that self-consistently including the lowest-order correction to the phonon self-energy significantly affects the solution of the Migdal-Eliashberg equations. The calculation captures the broadness of the spectral function, renormalization of the phonon dispersion, enhanced effective electron-phonon coupling strength, minimal increase in the electron effective mass, and the enhancement of superconductivity which manifests as a superconducting ground state despite strong competition with charge-density-wave order. We discuss surprising differences in two common definitions of the electron-phonon coupling strength derived from the electron mass and the density of states, quantities which are accessible through experiments such as angle-resolved photoemission spectroscopy and electron tunneling. An approximate upper bound on 2Δ/T c for conventional superconductors mediated by retarded electron-phonon interactions is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1990

Cloud and boundary layer structure over San Nicolas Island during FIRE

The temporal evolution of the structure of the marine boundary layer and of the associated low-level clouds observed in the vicinity of the San Nicolas Island (SNI) is defined from data collected during the First ISCCP Regional Experiment (FIRE) Marine Stratocumulus Intense Field Observations (IFO) (July 1 to 19). Surface, radiosonde, and remote-sensing measurements are used for this analysis. Sounding from the Island and from the ship Point Sur, which was located approximately 100 km northwest of SNI, are used to define variations in the thermodynamic structure of the lower-troposphere on time scales of 12 hours and longer. Time-height sections of potential temperature and equivalent potential temperature clearly define large-scale variations in the height and the strength of the inversion and periods where the conditions for cloud-top entrainment instability (CTEI) are met. Well defined variations in the height and the strength of the inversion were associated with a Cataline Eddy that was present at various times during the experiment and with the passage of the remnants of a tropical cyclone on July 18. The large-scale variations in the mean thermodynamic structure at SNI correlate well with those observed from the Point Sur. Cloud characteristics are defined for 19 days of the experiment using data from a microwave radiometer, a cloud ceilometer, a sodar, and longwave and shortwave radiometers. The depth of the cloud layer is estimated by defining inversion heights from the sodar reflectivity and cloud-base heights from a laser ceilometer. The integrated liquid water obtained from NOAA's microwave radiometer is compared with the adiabatic liquid water content that is calculated by lifting a parcel adiabatically from cloud base. In addition, the cloud structure is characterized by the variability in cloud-base height and in the integrated liquid water.

Albrecht, Bruce A.↗

NASA NTRS2000

FUSE Observations of O VI Absorption in the Local Interstellar Medium

We report the results of an initial Far Ultraviolet Spectroscopic Explorer (FUSE) survey of O VI Lambda 1032 absorption along the lines of sight to eleven nearby white dwarfs, ten of which are within the Local Bubble (LB; d < or approximately equal 100 pc). A goal of this survey is to investigate the possible formation of O VI in the conductive interfaces between cool (about 10(exp 4) K) clouds immersed in the presumably hot (10(exp 6) K) gas within the LB. This mechanism is often invoked to explain the widespread presence of 0 VI throughout the Galactic disk. We find no 0 VI absorption toward two stars, and the column densities along three additional sight lines are quite low; N(O VI) about 5 x 10(exp 13)/sq cm. In several directions, we observe rather broad, shallow absorption with N(O VI) about 1 - 2 x 10(exp 13)/sq cm. Models of conductive interfaces predict narrow profiles with N(OVI) > or about equal to 10(exp 13)/sq cm per interface, in the absence of a significant transverse magnetic field. Hence, our observations of weak 0 VI absorption indicate that conduction is being quenched, possibly by non-radial magnetic fields. Alternatively, the gas within the LB may not be hot. Breitschwerdt & Schmutzler have proposed a model for the LB in which an explosive event within a dense cloud created rapid expansion and adiabatic cooling, resulting in a cavity containing gas with a kinetic temperature of T about 50,000 K, but with an ionization state characteristic of much hotter gas. This model has a number of attractive features, but appears to predict significantly more O VI than we observe.

Oegerle, W. R.↗

NASA NTRS1994

Thin shell formation in radiative shocks. 1: Supernova remnants in low-density media

This paper explores the onset of thin-shell formation in interstellar shocks associated with supernova explosions. We outline a simple but useful scheme that indicates the time at which thin shell formation begins for supernova remnants (SNRs) evolving in a range of interstellar environments, extending the previous analytical models to arbitrary power-law density media. The result depends on the gas cooling properties and the shock velocity and radius. This is then applied to the specific case of SNRs in low-density media. The procedure for defining the time for the onset of shell formation, t(sub sf), equates the value of the adiabat, kappa = p/rho(exp gamma), to zero using the known time dependence of the shock radius and velocity. For the case of a power-law density ambient medium of the form rho(r) = Br(exp -omega), it is found that shell formation can be prevented when the ambient density drops faster than a critical rate. For a cooling function of the form Lambda = Lambda(sub 0) tau(exp beta), with beta = -0.5 (appropriate for line cooling), shell formation never occurs for omega greater than or equal to 9/5. The shell formation time is then computed for spherical shocks in a power-law density medium. For omega = 0, the onset of shell formation is found to be at t(sub sf) approx. equal to 2.87 x 10(exp 4) E51(exp 3/14) n(sub 0 exp -4.7) yr, which agrees well with previous estimates derived by other means. We compare the analytical shell formation time with the results of detailed numerical models for omega = 0 and three different ambient densities and find good agreement. The extension of the criterion for the onset of thin shell formation using the ratio of cooling to swept-up column density is also described. This method provides a useful approximation for cases when the exact solution is not known.

Franco, Jose↗

NASA NTRS2001

Warm-Core Intensification Through Horizontal Eddy Heat Transports into the Eye

The mechanism for the formation and intensification of the hurricane warm core is not well understood. The generally accepted explanation is that the warm core forms as a result of gentle subsidence of air within the eye that warms as a result of adiabatic compression. Malkus suggested that this subsidence is part of a deep circulation in which air begins descent at high levels in the eye, acquires cyclonic angular momentum as it descends to lower levels, and then diverges at low levels, where it is entrained back into the eyewall. Inward mixing from the eyewall is hypothesized to force the subsidence and maintain the moisture and momentum budgets of the subsiding air. Willoughby suggested that air within the eye has remained so since it was first enclosed during the formation of the eyewall and that it subsides at most only a few kilometers rather than through the depth of the troposphere. He relates the subsidence to the low-level divergence and entrainment into the eyewall noted by Malkus, but suggests that shrinkage of the eye's volume is more than adequate to account for the air lost to the eyewall or converted to cloudy air by turbulent mixing across the eye boundary. Smith offered an alternative view of the subsidence forcing, suggesting that vertical motion in a mature hurricane eye is generated largely by imbalances between the downward vertical pressure gradient force and the upward buoyancy force. The vertical pressure gradient force is associated with the decay and/or radial spread of the tangential wind field with height at those levels were the winds are in approximate gradient wind balance. The rate of subsidence is just that required to warm the air sufficiently such that the buoyancy remains in close hydrostatic balance with an increasing vertical pressure gradient force. In this study, a very high-resolution simulation of Hurricane Bob using a cloud-resolving grid scale of 1.3 km is used to examine the heat budget within the storm with particular emphasis on the mechanisms for warming of the eye.

Braun, Scott A.↗

DOE OSTI2020

Sonic horizons and causality in phase transition dynamics

A system gradually driven through a symmetry-breaking phase transition is subject to the Kibble-Zurek mechanism (KZM). As a consequence of the critical slowing down, its state cannot follow local equilibrium, and its evolution becomes nonadiabatic near the critical point. In the simplest approximation, that stage can be regarded as an “impulse” where the state of the system remains unchanged. It leads to the correct KZM scaling laws. However, such a “freeze-out” might suggest that the coherence length of the nascent order parameter remains unchanged as the critical region is traversed. By contrast, the original causality-based discussion emphasized the role of the sonic horizon: Domains of the broken symmetry phase can expand with a velocity limited by the speed of the relevant sound. This effect was demonstrated in the quantum Ising chain where the dynamical exponent z = 1 and quasiparticles excited by the transition have a fixed speed of sound. To elucidate the role of the sonic horizon, in this paper we study two systems with z > 1 where the speed of sound is no longer fixed, and the fastest excited quasiparticles set the size of the sonic horizon. Their effective speed decays with increasing transition time. In the extreme case, the dynamical exponent z can diverge such as in the Griffiths region of the random Ising chain where the localization of excited quasiparticles freezes the growth of the correlation range when the critical region is traversed. Of particular interest is an example with z < 1 , the long-range extended Ising chain, where there is no upper limit to the velocity of excited quasiparticles with small momenta. Initially, the power-law tail of the correlation function grows adiabatically, but in the nonadiabatic stage it lags behind the adiabatic evolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states

Advances in coherent light sources and development of pump–probe techniques in recent decades have opened the way to study electronic motion in its natural time scale. When an ultrashort laser pulse interacts with a molecular target, a coherent superposition of electronic states is created and the triggered electron dynamics is coupled to the nuclear motion. A natural and computationally efficient choice to simulate this correlated dynamics is a trajectory-based method where the quantum-mechanical electronic evolution is coupled to a classical-like nuclear dynamics. These methods must approximate the initial correlated electron–nuclear state by associating an initial electronic wavefunction to each classical trajectory in the ensemble. Different possibilities exist that reproduce the initial populations of the exact molecular wavefunction when represented in a basis. We show that different choices yield different dynamics and explore the effect of this choice in Ehrenfest, surface hopping, and exact-factorization-based coupled-trajectory schemes in a one-dimensional two-electronic-state model system that can be solved numerically exactly. Furthermore, this work aims to clarify the problems that standard trajectory-based techniques might have when a coherent superposition of electronic states is created to initialize the dynamics, to discuss what properties and observables are affected by different choices of electronic initial conditions and to point out the importance of quantum-momentum-induced electronic transitions in coupled-trajectory schemes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Short-Depth QAOA circuits and Quantum Annealing on Higher-Order Ising Models (Rev.2)

The Quantum Alternating Operator Ansatz (QAOA) and Quantum Annealing (QA) are quantum algorithms that are both based on the adiabatic theorem and both have the goal of sampling the optimal solution(s) of combinatorial optimization problems. Quantum annealing has been physically instantiated on D-Wave devices using superconducting flux qubits, and QAOA can be programmed on digital gate-model quantum computers such as the programmable superconducting transmon qubits devices of the IBMQ series, for instance ibm washington. QAOA and QA address the same types of problems, but it is unclear how they will scale to large problem sizes and to larger and higher-fidelity quantum computers. In this article, we present a direct comparison between QAOA, one and two rounds, run on all 127 qubits of ibm washington and QA run on D-Wave Advantage system4.1 and Advantage system6.1. The problems which allow for this comparison are random Ising model problems whose connectivity matches the heavy hexagonal lattice topology of ibm washington and the Pegasus graph connectivity of the two D-Wave devices. We create two classes of problem instances for this comparison: one with higher order terms (ZZZ variable interactions), linear terms, and quadratic terms, and a separate problem type with only linear and quadratic terms. Our QAOA circuits are novel and extremely short depth, with a CNOT depth of 6 per round, which allows whole chip usage of ibm washington’s heavy hexagonal lattice and can be applied to future heavy-hex chips. We also test the effectiveness of the error suppression technique digital dynamical decoupling on the QAOA circuits. The QAOA circuits compiled to ibm washington are composed of several thousand circuit instructions, approximately 3, 000 depending on the details of the circuit, making these some the largest quantum circuits ever executed on a digital quantum processor. QAOA and QA are compared against the classical heuristic algorithm of simulated annealing and all problem instances are exactly solved using CPLEX in order to evaluate which samplers, if any, correctly found the ground state solution(s) of the problem instances. We find that (i) QA outperforms QAOA on all problem instances, (ii) QAOA samples the problems better than random sampling, and (iii) QAOA angle computation exhibits clear parameter concentration across the ensemble of Ising models.

127 Qubits↗

DOE OSTI2022

Potassium carbonate decomposition modeling within rotating detonation engines for direct power extraction applications

We report that recently, there has been a significant interest in detonation-based combustion systems, such as rotating detonation engines (RDE), due to potential performance advantages in propulsion and energy applications. This includes improvements in thermodynamic efficiency, inherently high gas velocities, and the possibility of achieving an increase in total pressure (i.e. pressure gain) through the combustion process. Due to approximating a constant volume combustion process, these devices also tend to exhibit extremely high local gas temperatures relative to a comparable constant pressure combustor. These advantages overlap well with desirable performance characteristics of direct power extraction (DPE) technologies, such as a magnetohydrodynamic (MHD) generator. Typically, in DPE systems hot combustion products are seeded with an easily ionizable material such as potassium carbonate (K 2 CO 3 ) in order to boost the electrical conductivity. However, due to the short gas residence times within an RDE, it was unclear whether forming an electrically conductive combustion plasma would be feasible for integration with a downstream MHD generator. A model is presented which describes the heating, decomposition, and ionization of solid K 2 CO 3 particles and aqueous solutions of K 2 CO 3 in water, for a given initial particle diameter. This model was combined with available computational fluid dynamics (CFD) data for an oxygen-methane RDE in a one-way coupled Eulerian-Lagrangian framework to predict particle trajectories and the corresponding heating, decomposition, and ionization histories. Electrical conductivities were computed using a previously developed model, and a method was proposed to determine an equivalent average electrical conductivity. Results show that particle sizes below ~30 µm are able to fully decompose before reaching the exit of the RDE. While the one-way coupled nature of the simulations precluded rigorous evaluation of the effects of seed material on detonability, a substantial temperature reduction is expected at the detonation wave front due to heating and decomposition. A preliminary comparison is presented between the RDE and an equivalent constant pressure adiabatic combustor, showing a potential performance advantage for the RDE.

42 ENGINEERING↗